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Rb2WSe4

Alexandria ALEX

Alex-ID: agm074199285 · Space group: P6_222 (#180)

Alexandria Database API

Basic Information

Formula
Rb2WSe4
Alex-ID
agm074199285
Elements
3
Sites
21
Space group
P6_222 (#180)
Crystal system
hexagonal
Volume
862.36
ų
Cell a
7.4087
Å
Cell b
7.4087
Å
Cell c
18.1415
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2WSe4
Rb
6.00 · 28.6%
W
3.00 · 14.3%
Se
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.8095
eV/atom
Corrected total energy
-103.5507
eV
Raw total energy
-103.5507
eV

Electronic Structure

Indirect band gap
1.6550
eV
Direct band gap
1.6850
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6077_spg180

Decomposition

Rb2WSe4

Computed at

2025-02-26 03:05:01

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm074199285).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm074199285
data_agm074199285
_cell_length_a     7.40872
_cell_length_b     7.40872
_cell_length_c     18.14148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       862.36169
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.50000 0.00000 0.25857 1.00000
  Rb2 Rb 0.00000 0.50000 0.92524 1.00000
  Rb3 Rb 0.50000 0.50000 0.59190 1.00000
  Rb4 Rb 0.00000 0.50000 0.40810 1.00000
  Rb5 Rb 0.50000 0.00000 0.74143 1.00000
  Rb6 Rb 0.50000 0.50000 0.07476 1.00000
  W1 W 0.50000 0.00000 0.50000 1.00000
  W2 W 0.00000 0.50000 0.16667 1.00000
  W3 W 0.50000 0.50000 0.83333 1.00000
  Se1 Se 0.78682 0.57829 0.75790 1.00000
  Se2 Se 0.42171 0.20853 0.42456 1.00000
  Se3 Se 0.79147 0.21318 0.09123 1.00000
  Se4 Se 0.21318 0.42171 0.75790 1.00000
  Se5 Se 0.57829 0.79147 0.42456 1.00000
  Se6 Se 0.20853 0.78682 0.09123 1.00000
  Se7 Se 0.57829 0.78682 0.90877 1.00000
  Se8 Se 0.20853 0.42171 0.24210 1.00000
  Se9 Se 0.21318 0.79147 0.57544 1.00000
  Se10 Se 0.42171 0.21318 0.90877 1.00000
  Se11 Se 0.79147 0.57829 0.24210 1.00000
  Se12 Se 0.78682 0.20853 0.57544 1.00000
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